N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide

C21H24FN3O2 — CID 108950685

IUPACN-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H24FN3O2/c1-15-6-5-8-18(16(15)2)23-20(26)14-21(27)25-12-10-24(11-13-25)19-9-4-3-7-17(19)22/h3-9H,10-14H2,1-2H3,(H,23,26)
InChIKeyVAQUUOHXAXKPEF-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.12
Rot. Bonds4

About N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide

N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108950685) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108950685
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H24FN3O2/c1-15-6-5-8-18(16(15)2)23-20(26)14-21(27)25-12-10-24(11-13-25)19-9-4-3-7-17(19)22/h3-9H,10-14H2,1-2H3,(H,23,26)
InChIKeyVAQUUOHXAXKPEF-UHFFFAOYSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950686
3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029829
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950699
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
N-(2,4-difluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950727
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)-3-oxopropanamide
CID 108941605
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-(2,3-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113168884
N-(2,6-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950547
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide (CID 108950685) is N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide is Cc1cccc(NC(=O)CC(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is VAQUUOHXAXKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-15-6-5-8-18(16(15)2)23-20(26)14-21(27)25-12-10-24(11-13-25)19-9-4-3-7-17(19)22/h3-9H,10-14H2,1-2H3,(H,23,26).
What are the key properties of N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 369.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).